1-(3-bromothiophen-2-yl)-2-(3,4-dichlorophenyl)ethanol

C12H9BrCl2OS — CID 55239745

IUPAC1-(3-bromothiophen-2-yl)-2-(3,4-dichlorophenyl)ethanol
SMILESOC(Cc1ccc(Cl)c(Cl)c1)c1sccc1Br
InChIInChI=1S/C12H9BrCl2OS/c13-8-3-4-17-12(8)11(16)6-7-1-2-9(14)10(15)5-7/h1-5,11,16H,6H2
InChIKeyNPQAJXCOTGZENS-UHFFFAOYSA-N
MW352.08 g/mol
LogP5.09
Rot. Bonds3

About 1-(3-bromothiophen-2-yl)-2-(3,4-dichlorophenyl)ethanol

1-(3-bromothiophen-2-yl)-2-(3,4-dichlorophenyl)ethanol (PubChem CID 55239745) has the molecular formula C12H9BrCl2OS and a molecular weight of 352.08 g/mol. Its IUPAC name is 1-(3-bromothiophen-2-yl)-2-(3,4-dichlorophenyl)ethanol.

Molecular Properties

Compound Name1-(3-bromothiophen-2-yl)-2-(3,4-dichlorophenyl)ethanol
PubChem CID55239745
Molecular FormulaC12H9BrCl2OS
Molecular Weight352.08 g/mol
Exact Mass349.89
IUPAC Name1-(3-bromothiophen-2-yl)-2-(3,4-dichlorophenyl)ethanol
SMILESOC(Cc1ccc(Cl)c(Cl)c1)c1sccc1Br
InChIInChI=1S/C12H9BrCl2OS/c13-8-3-4-17-12(8)11(16)6-7-1-2-9(14)10(15)5-7/h1-5,11,16H,6H2
InChIKeyNPQAJXCOTGZENS-UHFFFAOYSA-N
XLogP5.09
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.08
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromothiophen-2-yl)-2-(3,4-dichlorophenyl)ethanol?
The IUPAC name of 1-(3-bromothiophen-2-yl)-2-(3,4-dichlorophenyl)ethanol (CID 55239745) is 1-(3-bromothiophen-2-yl)-2-(3,4-dichlorophenyl)ethanol.
What is the SMILES notation for 1-(3-bromothiophen-2-yl)-2-(3,4-dichlorophenyl)ethanol?
The canonical SMILES for 1-(3-bromothiophen-2-yl)-2-(3,4-dichlorophenyl)ethanol is OC(Cc1ccc(Cl)c(Cl)c1)c1sccc1Br.
What is the InChIKey of 1-(3-bromothiophen-2-yl)-2-(3,4-dichlorophenyl)ethanol?
The InChIKey is NPQAJXCOTGZENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrCl2OS/c13-8-3-4-17-12(8)11(16)6-7-1-2-9(14)10(15)5-7/h1-5,11,16H,6H2.
What are the key properties of 1-(3-bromothiophen-2-yl)-2-(3,4-dichlorophenyl)ethanol?
1-(3-bromothiophen-2-yl)-2-(3,4-dichlorophenyl)ethanol has a molecular weight of 352.08 g/mol, XLogP of 5.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromothiophen-2-yl)-2-(3,4-dichlorophenyl)ethanol is sourced from PubChem (CID 55239745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).